1-methyl-5-{[2-(propan-2-yloxy)ethyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 686054
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)27-11-10-22-16-4-5-18-17(12-16)19(24-25(18)3)20(26)23-13-15-6-8-21-9-7-15/h6-9,14,16,22H,4-5,10-13H2,1-3H3,(H,23,26)
• InChIKey: XLISWZBKTXDFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[2-(propan-2-yloxy)ethyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropoxyethyl)amino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-isopropoxyethyl)amino]-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9382548
• LogD (pH = 7.4): -0.43014985
• Log P: 1.2498087
• 摩尔折射率: 116.8464 cm^3
• 极化性: 40.18668 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -4.34
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7