5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(5-methylfuran-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 744299
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-13-7-8-16(27-13)9-10-21-20(26)18-11-15(23-24-18)12-25-14(2)22-17-5-3-4-6-19(17)25/h3-8,11H,9-10,12H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: MDRYKPOBFCPDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(5-methylfuran-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(5-methylfuran-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(5-methyl-2-furyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.621972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4061077
• LogD (pH = 7.4): 2.014226
• Log P: 2.0593104
• 摩尔折射率: 103.1051 cm^3
• 极化性: 39.314095 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6