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

• ChemBase编号: 538052
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1n2c(cc1CN1CCC(CC1)c1ccncc1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H25N5/c1-6-20-13-18-12-17(21-23(18)9-1)14-22-10-4-16(5-11-22)15-2-7-19-8-3-15/h2-3,7-8,12,16,20H,1,4-6,9-11,13-14H2
• InChIKey: UDUOAOXQNWBMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyridine
• 别名: 2-{[4-(4-pyridinyl)-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): -4.0459714
• LogD (pH = 7.4): -0.7150962
• Log P: 0.8442761
• 摩尔折射率: 103.6325 cm^3
• 极化性: 35.68289 Å^3
• 极化表面积: 45.98 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: -0.17
• LOG S: 0.51
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3