N-cyclopropyl-1-(naphthalen-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 642214
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)Cc1c2c(ccc1)cccc2)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H26N6O/c1-16-22(17(2)28(3)26-16)14-30(20-11-12-20)24(31)23-15-29(27-25-23)13-19-9-6-8-18-7-4-5-10-21(18)19/h4-10,15,20H,11-14H2,1-3H3
• InChIKey: JRGLWSKLDMMFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(naphthalen-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(naphthalen-1-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(1-naphthylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3647807
• LogD (pH = 7.4): 3.3668258
• Log P: 3.3668518
• 摩尔折射率: 143.3494 cm^3
• 极化性: 46.279457 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -5.08
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6