N-cyclopropyl-1-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 338598
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)CCC1N(Cc2nc(ccc2)C)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H28N6O/c1-15-5-4-6-17(21-15)13-25-11-3-2-7-18(25)10-12-26-14-19(23-24-26)20(27)22-16-8-9-16/h4-6,14,16,18H,2-3,7-13H2,1H3,(H,22,27)
• InChIKey: BUDGKGPVEKVYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-{1-[(6-methyl-2-pyridinyl)methyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8155798
• LogD (pH = 7.4): 0.9485001
• Log P: 1.6543415
• 摩尔折射率: 115.3544 cm^3
• 极化性: 39.813564 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.13
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7