methyl 4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 783006
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2c(n[nH]c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O2/c1-12-5-3-7-15-16(12)22-18(21-15)13-6-4-8-24(10-13)11-14-9-20-23-17(14)19(25)26-2/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: ZNCLMYUKSHSGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2854592
• LogD (pH = 7.4): 2.3030543
• Log P: 2.7565079
• 摩尔折射率: 99.976 cm^3
• 极化性: 39.0066 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.45
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5