N-methyl-3-[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 676616
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C25H35N5O2/c1-28(17-14-20-9-5-6-15-26-20)23(31)13-12-19-8-7-16-30(18-19)25(32)24-21-10-3-4-11-22(21)27-29(24)2/h5-6,9,15,19H,3-4,7-8,10-14,16-18H2,1-2H3
• InChIKey: JPYYXSXEHLTWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1511502
• LogD (pH = 7.4): 2.1946135
• Log P: 2.195199
• 摩尔折射率: 136.4986 cm^3
• 极化性: 47.654324 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -5.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7