1-(4-methoxyphenyl)-6,6-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 479882
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC1CCN(Cc2ncccc2)CC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H35N5O/c1-27(2)16-25(30-20-11-14-31(15-12-20)19-21-6-4-5-13-28-21)24-18-29-32(26(24)17-27)22-7-9-23(33-3)10-8-22/h4-10,13,18,20,25,30H,11-12,14-17,19H2,1-3H3
• InChIKey: GMPMOEJJBUOFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33938023
• LogD (pH = 7.4): 1.1309537
• Log P: 3.4147735
• 摩尔折射率: 132.7525 cm^3
• 极化性: 52.25817 Å^3
• 极化表面积: 55.21 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: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.6
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5