ethyl 2,4-dimethyl-5-{[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}-1H-pyrrole-3-carboxylate

• ChemBase编号: 555962
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(c(c([nH]c1C)C(=O)NC1c2c(n(nc2)c2ncccc2)CCC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H25N5O3/c1-4-30-22(29)19-13(2)20(25-14(19)3)21(28)26-16-8-7-9-17-15(16)12-24-27(17)18-10-5-6-11-23-18/h5-6,10-12,16,25H,4,7-9H2,1-3H3,(H,26,28)
• InChIKey: LDCQKUVJBTUHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-{[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-{[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-({[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.122104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0605612
• LogD (pH = 7.4): 3.0606046
• Log P: 3.0606782
• 摩尔折射率: 114.9784 cm^3
• 极化性: 42.35745 Å^3
• 极化表面积: 101.9 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: 2
• Log P: 3.65
• LOG S: -7.39
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 4