N-cyclopropyl-2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 719018
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)n1nnc(c1)C1CC1)NC1CC1
• InChI: InChI=1S/C19H24N6O/c26-19(21-15-3-4-15)14-5-8-20-18(11-14)24-9-6-16(7-10-24)25-12-17(22-23-25)13-1-2-13/h5,8,11-13,15-16H,1-4,6-7,9-10H2,(H,21,26)
• InChIKey: MSROTWJVKPLJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.705463
• LogD (pH = 7.4): 1.7651678
• Log P: 1.7659887
• 摩尔折射率: 110.6016 cm^3
• 极化性: 36.865788 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5