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

• ChemBase编号: 554821
• 分子式: C17H22ClN7
• 平均质量: 359.85648
• 单一同位素质量: 359.16252142
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCn1nc(c(c1C)Cl)C
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22ClN7/c1-12-16(18)13(2)24(21-12)9-8-23-7-5-20-17(23)15-10-14-11-19-4-3-6-25(14)22-15/h5,7,10,19H,3-4,6,8-9,11H2,1-2H3
• InChIKey: YRJPUUFFLPAXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3,5-dimethyl-1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-pyrazole
• IUPAC传统名: 4-chloro-3,5-dimethyl-1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]pyrazole
• 别名: 2-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6373302
• LogD (pH = 7.4): -0.0010486264
• Log P: 1.4482744
• 摩尔折射率: 131.1028 cm^3
• 极化性: 37.667534 Å^3
• 极化表面积: 65.49 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: 1
• Log P: 0.9
• LOG S: -1.58
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4