3-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 569099
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H22ClN5O2/c1-23-17-5-2-4-15(20)19(17)16(22-23)12-24-8-3-9-25-14(11-24)10-13(21-25)6-7-18(26)27/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,26,27)
• InChIKey: GCXKADRUVXZVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(4-chloro-1-methylindazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.756427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6153135
• LogD (pH = 7.4): -1.144938
• Log P: -0.61628914
• 摩尔折射率: 125.8891 cm^3
• 极化性: 40.64612 Å^3
• 极化表面积: 76.18 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: 1
• Log P: 1.47
• LOG S: -5.35
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5