5-{[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 817976
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)N[C@H](c1cc(OC)ccc1)C)CCC2)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H](NC(=O)N1CCCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C18H22N4O4/c1-12(13-5-3-6-15(9-13)26-2)19-18(25)21-7-4-8-22-14(11-21)10-16(20-22)17(23)24/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,19,25)(H,23,24)/t12-/m0/s1
• InChIKey: YNORCFGTTSLSNS-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-({[(1S)-1-(3-methoxyphenyl)ethyl]amino}carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0158728
• LogD (pH = 7.4): -2.1567204
• Log P: 1.2947736
• 摩尔折射率: 106.5014 cm^3
• 极化性: 36.14916 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4