2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 639970
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1n2c(cc1CN1CCC(N3Cc4c(CC3)cccc4)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5/c1-2-5-19-16-26(13-6-18(19)4-1)21-7-11-25(12-8-21)17-20-14-22-15-23-9-3-10-27(22)24-20/h1-2,4-5,14,21,23H,3,6-13,15-17H2
• InChIKey: DKHVXRFEXNDVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-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): -4.816597
• LogD (pH = 7.4): -0.79760593
• Log P: 1.5819271
• 摩尔折射率: 122.3771 cm^3
• 极化性: 42.91973 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.21
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3