N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 354373
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1(c2ncc(C(=O)N(C3CC3)Cc3cc4c(OCO4)cc3)cc2)cnnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H17N5O3/c25-19(14-2-6-18(20-8-14)23-10-21-22-11-23)24(15-3-4-15)9-13-1-5-16-17(7-13)27-12-26-16/h1-2,5-8,10-11,15H,3-4,9,12H2
• InChIKey: VRFYNDUMTMLFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2636003
• LogD (pH = 7.4): 1.2640022
• Log P: 1.2640073
• 摩尔折射率: 108.8417 cm^3
• 极化性: 36.53993 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5