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

• ChemBase编号: 462339
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1ccc(cc1)OC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C24H29N5O2S/c1-27(13-19-15-32-16-25-19)24(30)23-21-14-28(11-17-5-7-20(31-2)8-6-17)10-9-22(21)29(26-23)12-18-3-4-18/h5-8,15-16,18H,3-4,9-14H2,1-2H3
• InChIKey: WXTNGAKZFLUALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(4-methoxybenzyl)-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): 1.1861206
• LogD (pH = 7.4): 2.4577513
• Log P: 2.5696504
• 摩尔折射率: 137.618 cm^3
• 极化性: 47.78951 Å^3
• 极化表面积: 63.49 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: 2.55
• LOG S: -3.46
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7