N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 782798
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H23N7O/c24-16(18-8-13-6-14(20-19-13)12-3-4-12)15-10-23(22-21-15)9-11-2-1-5-17-7-11/h6,10-12,17H,1-5,7-9H2,(H,18,24)(H,19,20)
• InChIKey: BIZGDVDLMYVSPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8713334
• LogD (pH = 7.4): -2.3990448
• Log P: 0.18326466
• 摩尔折射率: 101.918 cm^3
• 极化性: 33.870483 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.68
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6