N-{[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 774759
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(cnnc1)c1ccc(C(=O)NCC2(CC2)CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC1(CC1)CN1CCCC1
• InChI: InChI=1S/C18H23N5O/c24-17(15-3-5-16(6-4-15)23-13-20-21-14-23)19-11-18(7-8-18)12-22-9-1-2-10-22/h3-6,13-14H,1-2,7-12H2,(H,19,24)
• InChIKey: VTVQNYJIIHBCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl}-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.434396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.494377
• LogD (pH = 7.4): -1.0885395
• Log P: 0.842626
• 摩尔折射率: 105.5803 cm^3
• 极化性: 36.006985 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6