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

• ChemBase编号: 400525
• 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)CCOc1ccccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)CCOc1ccccc1
• InChI: InChI=1S/C25H29N5O3S/c1-28(14-19-16-34-17-26-19)25(32)24-21-15-29(11-9-22(21)30(27-24)13-18-7-8-18)23(31)10-12-33-20-5-3-2-4-6-20/h2-6,16-18H,7-15H2,1H3
• InChIKey: IJKCDSGHXPHFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(3-phenoxypropanoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(3-phenoxypropanoyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(3-phenoxypropanoyl)-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): 1.983515
• LogD (pH = 7.4): 1.9836575
• Log P: 1.9836593
• 摩尔折射率: 141.4749 cm^3
• 极化性: 49.424976 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.4
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 9