3,3-dimethyl-1-({5-[(4-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea

• ChemBase编号: 485182
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1nc(c[nH]1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H25N7O/c1-12-8-17-15(19-12)11-22-5-4-6-23-14(10-22)7-13(20-23)9-18-16(24)21(2)3/h7-8H,4-6,9-11H2,1-3H3,(H,17,19)(H,18,24)
• InChIKey: KXLLJKWYOHSZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3055823
• LogD (pH = 7.4): -0.99937785
• Log P: -0.8986282
• 摩尔折射率: 103.629 cm^3
• 极化性: 34.960438 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4