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

• ChemBase编号: 756655
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(noc1C1CN(Cc2nn3c(c2)CNCCC3)CCC1)c1cnccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-4-15(11-21-6-1)19-23-20(28-25-19)16-5-2-8-26(13-16)14-17-10-18-12-22-7-3-9-27(18)24-17/h1,4,6,10-11,16,22H,2-3,5,7-9,12-14H2
• InChIKey: KYQMVCWGFJZEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-({3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}methyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 摩尔折射率: 128.957 cm^3
• 极化性: 41.071423 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7905507
• LogD (pH = 7.4): -0.4385436
• Log P: 1.2201978

Provided by Chembridge

• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.65