methyl 1-({[1-(cyclopropylmethyl)-1H-indazol-3-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 552543
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nn(c2c1cccc2)CC1CC1)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1nn(c2c1cccc2)CC1CC1
• InChI: InChI=1S/C18H19N5O3/c1-26-18(25)14-8-9-22(20-14)11-16(24)19-17-13-4-2-3-5-15(13)23(21-17)10-12-6-7-12/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,19,21,24)
• InChIKey: FBMSBTKIJDWLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({[1-(cyclopropylmethyl)-1H-indazol-3-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-({[1-(cyclopropylmethyl)indazol-3-yl]carbamoyl}methyl)pyrazole-3-carboxylate
• 别名: methyl 1-(2-{[1-(cyclopropylmethyl)-1H-indazol-3-yl]amino}-2-oxoethyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.1278305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3244884
• LogD (pH = 7.4): 2.3244138
• Log P: 2.324491
• 摩尔折射率: 118.4632 cm^3
• 极化性: 36.930244 Å^3
• 极化表面积: 91.04 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: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7