1-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 419962
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c1(c(nn(c1)CCO)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H29N7O2/c1-14-15(12-24(20-14)7-8-26)11-23-5-4-6-25-17(13-23)9-16(21-25)10-19-18(27)22(2)3/h9,12,26H,4-8,10-11,13H2,1-3H3,(H,19,27)
• InChIKey: OKEYZKWBCWSHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-[(5-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.528054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9797037
• LogD (pH = 7.4): -1.4006892
• Log P: -1.1155666
• 摩尔折射率: 126.5429 cm^3
• 极化性: 39.187626 Å^3
• 极化表面积: 91.45 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: 2
• Log P: -1.65
• LOG S: -1.84
• 极化表面积: 91.45 Å^2
• 可自由旋转的化学键: 6