3-{5-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 770884
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1)C)C
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-17(14(2)22(3)20-13)6-7-18(25)23-9-4-10-24-16(12-23)11-15(21-24)5-8-19(26)27/h11H,4-10,12H2,1-3H3,(H,26,27)
• InChIKey: DAPYDTLVTUUFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(trimethylpyrazol-4-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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: 4.024466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1999353
• LogD (pH = 7.4): -2.82181
• Log P: -0.036914423
• 摩尔折射率: 124.0015 cm^3
• 极化性: 38.279858 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.23
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6