N-cyclopropyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 733646
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cnccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N6O2/c25-17(10-13-2-1-7-19-11-13)23-8-5-15(6-9-23)24-12-16(21-22-24)18(26)20-14-3-4-14/h1-2,7,11-12,14-15H,3-6,8-10H2,(H,20,26)
• InChIKey: PJIBJUBJSAYZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26470518
• LogD (pH = 7.4): -0.18483184
• Log P: -0.1836709
• 摩尔折射率: 106.42 cm^3
• 极化性: 36.01479 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -0.8
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5