1-(cyclopropylmethyl)-5-[2-(2-methoxyphenyl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 679442
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1c(OC)cccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C25H29N5O3S/c1-28(13-19-15-34-16-26-19)25(32)24-20-14-29(10-9-21(20)30(27-24)12-17-7-8-17)23(31)11-18-5-3-4-6-22(18)33-2/h3-6,15-17H,7-14H2,1-2H3
• InChIKey: XUTBBJYHEJWBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(2-methoxyphenyl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(2-methoxyphenyl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(2-methoxyphenyl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9062673
• LogD (pH = 7.4): 1.9064097
• Log P: 1.9064115
• 摩尔折射率: 141.9985 cm^3
• 极化性: 49.42145 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.45
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7