methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 844380
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1CCCC2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H23N5O3/c1-25(11-17-15-5-3-4-6-16(15)22-23-17)12-18-21-19(24-28-18)13-7-9-14(10-8-13)20(26)27-2/h7-10H,3-6,11-12H2,1-2H3,(H,22,23)
• InChIKey: KJEACNXNQZLUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• Acid pKa: 15.422786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.252926
• LogD (pH = 7.4): 3.5877657
• Log P: 3.5942492
• 摩尔折射率: 117.2717 cm^3
• 极化性: 40.081524 Å^3
• 极化表面积: 97.14 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: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.14
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6